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Croatica Chemica Acta, Vol.86 No.4 Prosinac 2013.

Izvorni znanstveni članak
DOI: 10.5562/cca2302

Low-lying Adiabatic Electronic States of NO: a QMC Study

Luigi Giannelli ; Dipartimento di Fisica ”E. Fermi”, Università di Pisa, Largo Bruno Pontecorvo 3, I-56127 Pisa, Italy
Claudio Amovilli ; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy

Puni tekst: engleski, pdf (2 MB) str. 477-484 preuzimanja: 332* citiraj
Giannelli, L., Amovilli, C. (2013). Low-lying Adiabatic Electronic States of NO: a QMC Study. Croatica Chemica Acta, 86(4). doi:10.5562/cca2302

Using Diffusion Monte Carlo in the fixed node approximation (FN-DMC) we have computed
the electronic energy curves for some low lying doublet and quartet adiabatic states of NO. By starting
with compact trial wave functions, we obtained accurate results in a wide range of internuclear distances.
We have also been able to compute some spectroscopic properties and to interpret UV and visible absorption
and emission spectra of NO in the gas phase by computing the Franck-Condon factors in the Born-
Oppenheimer approximation. The comparison with available theoretical and experimental data is
good.(doi: 10.5562/cca2302)

Ključne riječi
fixed-node diffusion Monte Carlo; excited states; potential energy curves; Born-Oppenheimer approximation; UV-Vis spectra

Hrčak ID: 112783


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